Computational Pipeline for Cardiotoxicity (IMAGE)

University of Texas at Austin, Texas Advanced Computing Center

Computational Pipeline for Cardiotoxicity

Caption

(main image) A computational pipeline to screen drugs for cardiotoxicity has been developed with the use of supercomputers. The pipeline connects atomistic scale information to protein, cell, and tissue scales by predicting drug-binding affinities and rates from simulation of hERG ion channel and drug structure interactions and then using these values to model drug effects on the hERG ion channel function and an emergent cardiac electrical activity alteration.

Credit

Yang et al., Circulation Research

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